4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid

C34H41N3O5 — CID 142036552

About 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid

4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid (PubChem CID 142036552) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid
• PubChem CID: 142036552
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid
• SMILES: CCCC/C=C(/Nc1ccccc1C)Nc1ccc(CC(=O)N(CCOc2ccc(C(=O)O)cc2)C2CC2)cc1OC
• InChI: InChI=1S/C34H41N3O5/c1-4-5-6-11-32(35-29-10-8-7-9-24(29)2)36-30-19-12-25(22-31(30)41-3)23-33(38)37(27-15-16-27)20-21-42-28-17-13-26(14-18-28)34(39)40/h7-14,17-19,22,27,35-36H,4-6,15-16,20-21,23H2,1-3H3,(H,39,40)/b32-11-
• InChIKey: GBJIFBHLSUVWGY-MDVINBTASA-N
• XLogP: 6.87
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid (CID 142036552) is 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid is CCCC/C=C(/Nc1ccccc1C)Nc1ccc(CC(=O)N(CCOc2ccc(C(=O)O)cc2)C2CC2)cc1OC.

What is the InChIKey of 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid?

The InChIKey is GBJIFBHLSUVWGY-MDVINBTASA-N. The full InChI is InChI=1S/C34H41N3O5/c1-4-5-6-11-32(35-29-10-8-7-9-24(29)2)36-30-19-12-25(22-31(30)41-3)23-33(38)37(27-15-16-27)20-21-42-28-17-13-26(14-18-28)34(39)40/h7-14,17-19,22,27,35-36H,4-6,15-16,20-21,23H2,1-3H3,(H,39,40)/b32-11-.

What are the key properties of 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid?

4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid has a molecular weight of 571.72 g/mol, XLogP of 6.87, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 142036552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).